(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid

C5H11NO3S — CID 45082567

IUPAC(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCC[C@](N)(O)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10-3-2-5(6,9)4(7)8/h9H,2-3,6H2,1H3,(H,7,8)/t5-/m0/s1
InChIKeyAQPJRTNUBAWORL-YFKPBYRVSA-N
MW165.21 g/mol
LogP-0.53
Rot. Bonds4

About (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid

(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid (PubChem CID 45082567) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
PubChem CID45082567
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCC[C@](N)(O)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10-3-2-5(6,9)4(7)8/h9H,2-3,6H2,1H3,(H,7,8)/t5-/m0/s1
InChIKeyAQPJRTNUBAWORL-YFKPBYRVSA-N
XLogP-0.53
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655
2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid
CID 145053020
2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid
CID 144875097
2-amino-2-hydroxybutanedioic acid
CID 10313218
(2R)-1-amino-2-methyl-4-methylsulfanylbutan-2-ol
CID 96559411
(2S)-2-formamido-2-methyl-4-methylsulfanylbutanoic acid
CID 174532467
methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
CID 57166150
(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid
CID 175475828
(2S)-2-amino-2-methyl-5-methylsulfanylpentanamide
CID 10442235
(2R)-2-amino-4-cyclohexyl-2-hydroxybutanoic acid
CID 18639738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid (CID 45082567) is (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid is CSCC[C@](N)(O)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid?
The InChIKey is AQPJRTNUBAWORL-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-10-3-2-5(6,9)4(7)8/h9H,2-3,6H2,1H3,(H,7,8)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid?
(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid has a molecular weight of 165.21 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 45082567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).